Manganese in the structure of Three Conformational Snapshots of the Hepatitis C Virus NS3 Helicase Reveal A Ratchet Translocation Mechanism (pdb 3kqn)

The binding sites of Manganese atom in the structure of Three Conformational Snapshots of the Hepatitis C Virus NS3 Helicase Reveal A Ratchet Translocation Mechanism (pdb code 3kqn). This binding sites where shown with 5.0 Angstroms radius around Manganese atom. The 3kqn structure was solved by M.GU, C.M.RICE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 50.0-2.0 Space group P61 a (A) 116.764 b (A) 116.764 c (A) 71.100 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 19 Rfree (%) 22.3 Manganese Binding Sites: Manganese binding site 1 out of 1 in 3kqn Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Manganese in the PDB 3kqn. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Manganese atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Lys210, A: Ser211, A: Asn229, A: Phe238, A: Asp290, A: Glu291, A: Gly417, A: Arg467, A: Bef1, A: Adp2, A: Hoh4, A: Hoh626, A: Hoh627, A: Hoh628, conact list: Atom Atom Distance (A) Mn CB A:Lys210 4.71 Mn CE A:Lys210 4.68 Mn C A:Lys210 4.99 Mn N A:Ser211 4.08 Mn CB A:Ser211 3.32 Mn OG A:Ser211 2.23 Mn CA A:Ser211 4.32 Mn ND2 A:Asn229 4.71 Mn CZ A:Phe238 4.86 Mn OD2 A:Asp290 3.92 Mn OD1 A:Asp290 3.93 Mn CG A:Asp290 4.30 Mn OE1 A:Glu291 2.31 Mn OE2 A:Glu291 3.37 Mn CD A:Glu291 3.19 Mn CG A:Glu291 4.60 Mn O A:Gly417 4.76 Mn CA A:Gly417 4.43 Mn NH2 A:Arg467 4.92 Mn F3 A:Bef1 2.01 Mn F2 A:Bef1 4.49 Mn BE A:Bef1 3.37 Mn F1 A:Bef1 4.31 Mn O3B A:Adp2 2.15 Mn PA A:Adp2 4.57 Mn O2A A:Adp2 3.98 Mn O1B A:Adp2 4.45 Mn PB A:Adp2 3.36 Mn O2B A:Adp2 3.52 Mn O3A A:Adp2 4.24 Mn O1A A:Adp2 4.80 Mn O A:Hoh4 2.20 Mn O A:Hoh626 4.34 Mn O A:Hoh627 4.71 Mn O A:Hoh628 2.17 interactive model: